occ::qm::MOIntegralEngine Class Reference

Lightweight holder of molecular-orbital information for post-HF methods, plus a brute-force single MO electron-repulsion integral evaluator kept as a reference/testing utility. More...

#include <mo_integral_engine.h>

Public Member Functions
	MOIntegralEngine (const IntegralEngine &ao_engine, const MolecularOrbitals &mo)
double	compute_mo_eri (size_t i, size_t j, size_t k, size_t l) const
	Brute-force chemist-notation (ij|kl) in the MO basis.
size_t	n_occupied () const
size_t	n_virtual () const
size_t	n_ao () const
const MolecularOrbitals &	molecular_orbitals () const
const IntegralEngine &	ao_engine () const

Detailed Description

Lightweight holder of molecular-orbital information for post-HF methods, plus a brute-force single MO electron-repulsion integral evaluator kept as a reference/testing utility.

The performance-critical AO->MO transforms live in the individual correlation methods (e.g. AO-direct conventional MP2 and the density-fitted DFIntegrals B-tensor).

Constructor & Destructor Documentation

MOIntegralEngine()

occ::qm::MOIntegralEngine::MOIntegralEngine ( const IntegralEngine &  ao_engine, const MolecularOrbitals &  mo  )

explicit

Member Function Documentation

ao_engine()

const IntegralEngine & occ::qm::MOIntegralEngine::ao_engine ( ) const

inline

compute_mo_eri()

double occ::qm::MOIntegralEngine::compute_mo_eri	(	size_t	i,
		size_t	j,
		size_t	k,
		size_t	l
	)		const

Brute-force chemist-notation (ij|kl) in the MO basis.

O(nshell^4) per call; intended for tests and small reference checks only.

molecular_orbitals()

const MolecularOrbitals & occ::qm::MOIntegralEngine::molecular_orbitals ( ) const

inline

n_ao()

size_t occ::qm::MOIntegralEngine::n_ao ( ) const

inline

n_occupied()

size_t occ::qm::MOIntegralEngine::n_occupied ( ) const

inline

n_virtual()

size_t occ::qm::MOIntegralEngine::n_virtual ( ) const

inline

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The documentation for this class was generated from the following file:

• /home/runner/work/occ/occ/include/occ/qm/correlation/mo_integral_engine.h